3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid

C20H18N2O5 — CID 4832936

IUPAC3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H18N2O5/c1-12-6-8-13(9-7-12)16(10-18(24)25)21-17(23)11-22-19(26)14-4-2-3-5-15(14)20(22)27/h2-9,16H,10-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyUCUZXQDICNRXPQ-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.92
Rot. Bonds6

About 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 4832936) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID4832936
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H18N2O5/c1-12-6-8-13(9-7-12)16(10-18(24)25)21-17(23)11-22-19(26)14-4-2-3-5-15(14)20(22)27/h2-9,16H,10-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyUCUZXQDICNRXPQ-UHFFFAOYSA-N
XLogP1.92
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid (CID 4832936) is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is UCUZXQDICNRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-6-8-13(9-7-12)16(10-18(24)25)21-17(23)11-22-19(26)14-4-2-3-5-15(14)20(22)27/h2-9,16H,10-11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid?
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 366.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 4832936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).